smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)C(=O)Nc1ccc(N2CCNC(=O)C2)nc1 ZINC000410424118 1066281096 /nfs/dbraw/zinc/28/10/96/1066281096.db2.gz QWYHNAKFQWRLTI-UHFFFAOYSA-N 0 1 500.003 0.938 20 0 KCADMN COCCCn1c(SCC(=O)N(CCOC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)n[nH]c1=O ZINC000514292533 1066207033 /nfs/dbraw/zinc/20/70/33/1066207033.db2.gz NLGGMOXQNGIVEW-UHFFFAOYSA-N 0 1 519.584 0.685 20 0 KCADMN COCCCn1c(=O)[nH]nc1SCC(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 ZINC000514293888 1066207221 /nfs/dbraw/zinc/20/72/21/1066207221.db2.gz ZMPLHQNMIMEFNO-UHFFFAOYSA-N 0 1 501.587 0.781 20 0 KCADMN COC(=O)c1sc(S(=O)(=O)N[C@H](CCSC)C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)c(C(=O)OC)c1C ZINC000514296443 1066208909 /nfs/dbraw/zinc/20/89/09/1066208909.db2.gz LVFSJCYLWCKOIP-CVEARBPZSA-N 0 1 591.730 0.880 20 0 KCADMN COC(=O)c1sc(S(=O)(=O)N[C@@H](CCSC)C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)c(C(=O)OC)c1C ZINC000514296446 1066208781 /nfs/dbraw/zinc/20/87/81/1066208781.db2.gz LVFSJCYLWCKOIP-HOTGVXAUSA-N 0 1 591.730 0.880 20 0 KCADMN COC(=O)c1sc(S(=O)(=O)N[C@H](CCSC)C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)c(C(=O)OC)c1C ZINC000514296447 1066208864 /nfs/dbraw/zinc/20/88/64/1066208864.db2.gz LVFSJCYLWCKOIP-HZPDHXFCSA-N 0 1 591.730 0.880 20 0 KCADMN COC(=O)c1sc(S(=O)(=O)N[C@@H](CCSC)C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)c(C(=O)OC)c1C ZINC000514296448 1066208797 /nfs/dbraw/zinc/20/87/97/1066208797.db2.gz LVFSJCYLWCKOIP-JKSUJKDBSA-N 0 1 591.730 0.880 20 0 KCADMN O=S(=O)(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000514297814 1066209333 /nfs/dbraw/zinc/20/93/33/1066209333.db2.gz SNFTXDSDOVVSJV-UHFFFAOYSA-N 0 1 549.624 0.668 20 0 KCADMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)CC1 ZINC000514297952 1066210002 /nfs/dbraw/zinc/21/00/02/1066210002.db2.gz YBTDVFKVLRZJAI-NHCUHLMSSA-N 0 1 547.678 0.963 20 0 KCADMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)CC1 ZINC000514297953 1066209932 /nfs/dbraw/zinc/20/99/32/1066209932.db2.gz YBTDVFKVLRZJAI-OYRHEFFESA-N 0 1 547.678 0.963 20 0 KCADMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)CC1 ZINC000514297954 1066209880 /nfs/dbraw/zinc/20/98/80/1066209880.db2.gz YBTDVFKVLRZJAI-SFTDATJTSA-N 0 1 547.678 0.963 20 0 KCADMN CCN(CC)S(=O)(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)c1 ZINC000514302216 1066212434 /nfs/dbraw/zinc/21/24/34/1066212434.db2.gz MUAQPMJELKBDJH-UHFFFAOYSA-N 0 1 560.681 0.245 20 0 KCADMN COc1ccc(C(=O)NCCO)cc1S(=O)(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000514379653 1066215266 /nfs/dbraw/zinc/21/52/66/1066215266.db2.gz CAJUMRJRVRXNRT-UHFFFAOYSA-N 0 1 534.012 0.892 20 0 KCADMN COC(=O)c1sc(S(=O)(=O)N[C@@H](CCSC)C(=O)N2CCN(C(C)=O)CC2)c(C(=O)OC)c1C ZINC000514380401 1066223701 /nfs/dbraw/zinc/22/37/01/1066223701.db2.gz JVTUSPJSXGKMCG-AWEZNQCLSA-N 0 1 535.666 0.720 20 0 KCADMN COC(=O)c1sc(S(=O)(=O)N[C@H](CCSC)C(=O)N2CCN(C(C)=O)CC2)c(C(=O)OC)c1C ZINC000514380402 1066223768 /nfs/dbraw/zinc/22/37/68/1066223768.db2.gz JVTUSPJSXGKMCG-CQSZACIVSA-N 0 1 535.666 0.720 20 0 KCADMN COC(=O)c1sc(S(=O)(=O)N[C@H](CCSC)C(=O)NCCNC(C)=O)c(C(=O)OC)c1C ZINC000514380929 1066213403 /nfs/dbraw/zinc/21/34/03/1066213403.db2.gz RUKJGCIAEWXYAS-GFCCVEGCSA-N 0 1 509.628 0.282 20 0 KCADMN COC(=O)c1sc(S(=O)(=O)N[C@@H](CCSC)C(=O)NCCNC(C)=O)c(C(=O)OC)c1C ZINC000514380930 1066213355 /nfs/dbraw/zinc/21/33/55/1066213355.db2.gz RUKJGCIAEWXYAS-LBPRGKRZSA-N 0 1 509.628 0.282 20 0 KCADMN COCCCn1c(=O)[nH]nc1SCC(=O)N1CCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1 ZINC000514386287 1066218540 /nfs/dbraw/zinc/21/85/40/1066218540.db2.gz JFOVGJMFANREOQ-UHFFFAOYSA-N 0 1 515.614 0.663 20 0 KCADMN NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCCN3CCN(Cc4ccccc4)CC3)CC2)cc1 ZINC000514387252 1066218693 /nfs/dbraw/zinc/21/86/93/1066218693.db2.gz DVFDHVFRJBSSCM-UHFFFAOYSA-N 0 1 549.719 0.669 20 0 KCADMN C[C@H](NC(=O)c1ccco1)C(=O)NCCCN1CCN(CCCNC(=O)[C@H](C)NC(=O)c2ccco2)CC1 ZINC000514387596 1066220370 /nfs/dbraw/zinc/22/03/70/1066220370.db2.gz KDXHAOKKDLSOMP-PMACEKPBSA-N 0 1 530.626 0.440 20 0 KCADMN NS(=O)(=O)c1ccc(CCNC(=O)CCN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000514391373 1066222862 /nfs/dbraw/zinc/22/28/62/1066222862.db2.gz IJWGUNDSDSWDNJ-UHFFFAOYSA-N 0 1 512.629 0.919 20 0 KCADMN CCNc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc(S(=O)(=O)NC)cc1 ZINC000514401739 1066226405 /nfs/dbraw/zinc/22/64/05/1066226405.db2.gz CSQDUSBVEZQFKW-UHFFFAOYSA-N 0 1 518.639 0.848 20 0 KCADMN COc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)ccc1C ZINC000514404752 1066232199 /nfs/dbraw/zinc/23/21/99/1066232199.db2.gz LNTNYLFOEZGYEZ-UHFFFAOYSA-N 0 1 530.603 0.948 20 0 KCADMN